ChemSpider 2D Image | N-{2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[4-(dimethylamino)phenyl]ethyl}-4-ethoxybenzenesulfonamide | C27H33N3O3S

N-{2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[4-(dimethylamino)phenyl]ethyl}-4-ethoxybenzenesulfonamide

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID18411835

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenesulfonamide, N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxy- [ACD/Index Name]
N-{2-(3,4-Dihydro-2(1H)-isochinolinyl)-2-[4-(dimethylamino)phenyl]ethyl}-4-ethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-{2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-[4-(diméthylamino)phényl]éthyl}-4-éthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[4-(dimethylamino)phenyl]ethyl}-4-ethoxybenzenesulfonamide [ACD/IUPAC Name]
932363-76-3 [RN]
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(4-(dimethylamino)phenyl)ethyl)-4-ethoxybenzenesulfonamide
N-{2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[4-(dimethylamino)phenyl]ethyl}-4-ethoxybenzenesulfonamide
N-{2-[4-(dimethylamino)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl}-4-ethoxybenzene-1-sulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 646.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.8±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 58.65
ACD/KOC (pH 5.5): 184.89
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2330.01
ACD/KOC (pH 7.4): 7344.59
Polar Surface Area: 70 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 396.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 7.64E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7278
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5920
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6836
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.02E-008 Pa (7.64E-011 mm Hg)
  Log Koa (Koawin est  ): 17.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  1.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.0977 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.472 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.828E+006
      Log Koc:  6.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.025 (BCF = 1059)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.299E+011  hours   (2.208E+010 days)
    Half-Life from Model Lake :  5.78E+012  hours   (2.408E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.41e-005       0.782        1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

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